2,3,4,5,6-Pentabromobenzyl alcohol

Base Information

• Chemical Name: 2,3,4,5,6-Pentabromobenzyl alcohol
• CAS No.: 79415-41-1
• Molecular Formula: C7H3Br5O
• Molecular Weight: 502.62
• Hs Code.: 29062900
• European Community (EC) Number: 623-305-6
• DSSTox Substance ID: DTXSID00370053
• Nikkaji Number: J1.830.847I
• Wikidata: Q82157377
• Mol file: 79415-41-1.mol

Synonyms:2,3,4,5,6-Pentabromobenzyl alcohol;79415-41-1;Pentabromobenzyl Alcohol;2,3,4,5,6-PENTABROMOBENZYLALCOHOL;(2,3,4,5,6-pentabromophenyl)methanol;SCHEMBL2231158;(PENTABROMOPHENYL)METHANOL;KKWHDMUCBWSKGL-UHFFFAOYSA-;DTXSID00370053;KKWHDMUCBWSKGL-UHFFFAOYSA-N;CS-B1748;MFCD00192377;AKOS015835155;CS-16943;2,3,4,5,6-Pentabromobenzyl alcohol, 97%;P1457;C13289;Q-200161;InChI=1/C7H3Br5O/c8-3-2(1-13)4(9)6(11)7(12)5(3)10/h13H,1H2

Chemical Property of 2,3,4,5,6-Pentabromobenzyl alcohol

Chemical Property:

• Appearance/Colour: white to light yellow crystalline powder
• Vapor Pressure: 8.78E-10mmHg at 25°C
• Melting Point: 260 °C(dec.)(lit.)
• Refractive Index: 1.699
• Boiling Point: 473.8 °C at 760 mmHg
• Flash Point: 240.3 °C
• PSA: 20.23000
• Density: 2.729 g/cm³
• LogP: 4.99140
• XLogP3: 4.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 501.60598
• Heavy Atom Count: 13
• Complexity: 162

Purity/Quality:

98%,99%, ^*data from raw suppliers

2,3,4,5,6-Pentabromobenzyl alcohol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C(C1=C(C(=C(C(=C1Br)Br)Br)Br)Br)O
• Uses: 2,3,4,5,6-Pentabromobenzyl Alcohol is used in the synthesis of precursor flame suppressing polymers.

Technology Process of 2,3,4,5,6-Pentabromobenzyl alcohol

There total 11 articles about 2,3,4,5,6-Pentabromobenzyl alcohol which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 85.0%

pentabromobenzyl ester of ethoxycarbonylacetic acid (86808-70-0) → 2,3,4,5,6-pentabromobenzyl alcohol (79415-41-1)

Guidance literature:

With sulfuric acid; for 4h;

Reference yield: 83.0%

pentabromobenzyl acetate (79415-40-0) → 2,3,4,5,6-pentabromobenzyl alcohol (79415-41-1)

Guidance literature:

With potassium hydroxide; In ethanol; for 2.5h; Heating;

Reference yield: 11.0%

2,3,4,5,6-pentabromobenzyl bromide (38521-51-6) + butan-1-ol (71-36-3) → 2,3,4,5,6-pentabromobenzyl alcohol (79415-41-1) + 2,3,4,5,6-pentabromobenzyl butyl ether

Guidance literature:

In water; at 92 ℃; for 16h;

DOI:10.1023/A:1019667223708

upstream raw materials:

ethanol

2,3,4,5,6-pentabromobenzyl bromide

potassium acetate

pentabromobenzyl acetate

Downstream raw materials:

2,3,4,5,6-pentabromobenzaldehyde

2,3,4,5,6-pentabromobenzoic acid

Refernces

• 1、 Shishkin,Vakaeva,Vel'dyaskina,Tanaseichuk. "Polybromoaromatic compounds: VIII. Specific features of pentabromobenzyl bromide hydrolysis in some solvents". . p. 1163 - 1167. Retrieved 2007/10/03.
• 2、 Rumyantseva, K. S.,Tanaseichuk, B. S.,Shishkin, V. N.,Zotova, L. V.. "UNUSUAL REACTION COURSE OF PENTABROMOBENZYL BROMIDE WITH SODIUM MALONATE". . p. 1205. Retrieved 2007/10/02.